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ENAMINE-ZINC06881069

 MMsINC code: MMs01709268
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)Cc2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C20H21ClN4OS/c21-15-4-3-5-16(12-15)22-19(26)13-24-8-10-25(11-9-24)14-20-23-17-6-1-2-7-18(17)27-20/h1-7,12H,8-11,13-14H2,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -4.55071  SlogP: 3.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673178  Sterimol/B1: 2.52259  Sterimol/B2: 3.87701  Sterimol/B3: 5.11194
  Sterimol/B4: 8.74539  Sterimol/L: 17.996 
 
 Surface and Volume Properties
  Accessible surface: 675.24  Positive charged surface: 401.81  Negative charged surface: 273.43  Volume: 370.125
  Hydrophobic surface: 616.063  Hydrophilic surface: 59.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01709269
ENAMINE-ZINC06881069